PubChemLite - Ro09-2550 (C26H37F3N4O3)

Structural Information

Molecular Formula

SMILES

CC[C@@H]1[C@H]([C@@H](CC[C@@]1(C)CCN2CCOCC2)COC3=CC=C(C=C3)OC(F)(F)F)CN4C=NC=N4

InChI

InChI=1S/C26H37F3N4O3/c1-3-24-23(16-33-19-30-18-31-33)20(8-9-25(24,2)10-11-32-12-14-34-15-13-32)17-35-21-4-6-22(7-5-21)36-26(27,28)29/h4-7,18-20,23-24H,3,8-17H2,1-2H3/t20-,23-,24+,25-/m0/s1

InChIKey

WJYXMJHORFWNDV-OXCBMLQPSA-N

Compound name

4-[2-[(1S,2R,3R,4R)-2-ethyl-1-methyl-3-(1,2,4-triazol-1-ylmethyl)-4-[[4-(trifluoromethoxy)phenoxy]methyl]cyclohexyl]ethyl]morpholine

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	511.28905	225.9
[M+Na]+	533.27099	228.4
[M-H]-	509.27449	227.9
[M+NH4]+	528.31559	228.1
[M+K]+	549.24493	223.5
[M+H-H2O]+	493.27903	209.8
[M+HCOO]-	555.27997	230.1
[M+CH3COO]-	569.29562	239.9
[M+Na-2H]-	531.25644	221.2
[M]+	510.28122	220.8
[M]-	510.28232	220.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.28905

225.9

[M+Na]+

533.27099

228.4

[M-H]-

509.27449

227.9

[M+NH4]+

528.31559

228.1

[M+K]+

549.24493

223.5

[M+H-H2O]+

493.27903

209.8

[M+HCOO]-

555.27997

230.1

[M+CH3COO]-

569.29562

239.9

[M+Na-2H]-

531.25644

221.2

[M]+

510.28122

220.8

[M]-

510.28232

220.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Ro09-2550

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe